4-(2-butoxyethylsulfonyl)benzoic acid

C13H18O5S — CID 61483292

IUPAC4-(2-butoxyethylsulfonyl)benzoic acid
SMILESCCCCOCCS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18O5S/c1-2-3-8-18-9-10-19(16,17)12-6-4-11(5-7-12)13(14)15/h4-7H,2-3,8-10H2,1H3,(H,14,15)
InChIKeyKQKWFSTVZDWRPL-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.98
Rot. Bonds8

About 4-(2-butoxyethylsulfonyl)benzoic acid

4-(2-butoxyethylsulfonyl)benzoic acid (PubChem CID 61483292) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is 4-(2-butoxyethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-(2-butoxyethylsulfonyl)benzoic acid
PubChem CID61483292
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name4-(2-butoxyethylsulfonyl)benzoic acid
SMILESCCCCOCCS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18O5S/c1-2-3-8-18-9-10-19(16,17)12-6-4-11(5-7-12)13(14)15/h4-7H,2-3,8-10H2,1H3,(H,14,15)
InChIKeyKQKWFSTVZDWRPL-UHFFFAOYSA-N
XLogP1.98
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-methylbut-3-enoxy)ethylsulfonyl]benzoic acid
CID 114471007
4-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid
CID 61484418
4-[2-(2-cyclobutylethoxy)ethylsulfonyl]benzoic acid
CID 106206493
4-[2-(benzenesulfonyl)ethoxy]benzoic acid
CID 43532538
benzoic acid;1-pentoxypentane
CID 70815519
4-(2-butoxyethylsulfonyl)-2-fluoroaniline
CID 81187538
5-(2-butoxyethylsulfonyl)-2-chloro-3-fluorobenzoic acid
CID 81451743
3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid
CID 103409876
3-butylsulfonylbenzoic acid
CID 43140519
N-[2-(benzenesulfonyl)ethyl]-4-butoxybenzamide
CID 55735839
4-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]benzoic acid
CID 176755063
2-(benzenesulfonyl)-N-(2-butoxyethyl)acetamide
CID 87023768

Frequently Asked Questions

What is the IUPAC name of 4-(2-butoxyethylsulfonyl)benzoic acid?
The IUPAC name of 4-(2-butoxyethylsulfonyl)benzoic acid (CID 61483292) is 4-(2-butoxyethylsulfonyl)benzoic acid.
What is the SMILES notation for 4-(2-butoxyethylsulfonyl)benzoic acid?
The canonical SMILES for 4-(2-butoxyethylsulfonyl)benzoic acid is CCCCOCCS(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-butoxyethylsulfonyl)benzoic acid?
The InChIKey is KQKWFSTVZDWRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-2-3-8-18-9-10-19(16,17)12-6-4-11(5-7-12)13(14)15/h4-7H,2-3,8-10H2,1H3,(H,14,15).
What are the key properties of 4-(2-butoxyethylsulfonyl)benzoic acid?
4-(2-butoxyethylsulfonyl)benzoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxyethylsulfonyl)benzoic acid is sourced from PubChem (CID 61483292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).